#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/28/2012802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012802
loop_
_publ_author_name
'Kooijman, Huub'
'Spek, Anthony L.'
'Hoogenraad, Marcel'
'Bouwman, Elisabeth'
'Haasnoot, Jaap G.'
'Reedijk, Jan'
_publ_section_title
;
 Tris[2-(2-oxazolin-2-yl)phenolato]iron(III)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m390
_journal_page_last               m392
_journal_paper_doi               10.1107/S0108270102009435
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C9 H8 N O2)3]'
_chemical_formula_moiety         'C27 H24 Fe N3 O6'
_chemical_formula_sum            'C27 H24 Fe N3 O6'
_chemical_formula_weight         542.34
_chemical_name_common            '[Fe(phox)₃]'
_chemical_name_systematic
;
Tris[2-(2'-oxazolinyl)-phenolato]iron(II)
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.882(2)
_cell_length_b                   14.882(2)
_cell_length_c                   6.4052(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      15.32
_cell_measurement_theta_min      10.16
_cell_volume                     1228.5(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 Turbo'
_diffrn_measurement_method       'ω scans with Δω = 1.26+0.35 tan θ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1686
_diffrn_reflns_reduction_process
;
  ?
;
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1448
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²)+(0.0615P)²+1.78P] where P = (Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                970
_reflns_number_total             1448
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1649.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012802
_cod_database_fobs_code          2012802
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Fe1 0.66667 0.33333 0.6262(2) 0.0197(3) Uani . . 1.000 Fe
O11 0.5362(4) 0.2853(5) 0.7719(9) 0.038(2) Uani . . 0.758(5) O
O12 0.4886(4) 0.4313(5) 0.2576(8) 0.0422(19) Uani . . 0.758(5) O
N11 0.6037(5) 0.3974(5) 0.4131(10) 0.026(2) Uani . . 0.758(5) N
C11 0.4433(6) 0.2738(6) 0.7262(13) 0.029(3) Uani . . 0.758(5) C
C12 0.3603(6) 0.2190(7) 0.8634(14) 0.046(3) Uani . . 0.758(5) C
C13 0.2650(6) 0.2047(7) 0.8198(15) 0.052(3) Uani . . 0.758(5) C
C14 0.2473(6) 0.2461(7) 0.6441(15) 0.049(3) Uani . . 0.758(5) C
C15 0.3269(7) 0.3022(7) 0.5106(13) 0.043(3) Uani . . 0.758(5) C
C16 0.4262(5) 0.3181(6) 0.5502(11) 0.027(3) Uani . . 0.758(5) C
C17 0.5089(6) 0.3822(6) 0.4104(11) 0.029(3) Uani . . 0.758(5) C
C18 0.6614(6) 0.4711(7) 0.2434(12) 0.039(3) Uani . . 0.758(5) C
C19 0.5807(6) 0.4849(6) 0.1292(11) 0.038(3) Uani . . 0.758(5) C
C25 0.3080(15) 0.2456(17) 0.640(3) 0.032(6) Uiso . . 0.242(5) C
C26 0.4148(15) 0.278(2) 0.648(4) 0.039(9) Uiso . . 0.242(5) C
C27 0.4501(14) 0.2350(17) 0.808(3) 0.029(6) Uiso . . 0.242(5) C
C28 0.5430(13) 0.1883(16) 1.012(3) 0.027(5) Uiso . . 0.242(5) C
C29 0.4328(14) 0.1337(16) 1.082(3) 0.027(5) Uiso . . 0.242(5) C
C22 0.4453(16) 0.3961(18) 0.370(4) 0.035(6) Uiso . . 0.242(5) C
C23 0.3417(16) 0.3622(19) 0.361(3) 0.044(7) Uiso . . 0.242(5) C
C24 0.2745(18) 0.287(2) 0.491(4) 0.051(9) Uiso . . 0.242(5) C
O21 0.5853(11) 0.3846(13) 0.513(3) 0.027(5) Uiso . . 0.242(5) O
O22 0.3783(11) 0.1634(12) 0.938(2) 0.035(4) Uiso . . 0.242(5) O
N21 0.5443(14) 0.2542(16) 0.839(3) 0.037(7) Uiso . . 0.242(5) N
C21 0.4833(14) 0.3543(16) 0.515(3) 0.017(5) Uiso . . 0.242(5) C
H18B 0.71630 0.53800 0.30060 0.0470 Uiso calc R 0.758(5) H
H19A 0.60260 0.55940 0.11590 0.0460 Uiso calc R 0.758(5) H
H19B 0.56820 0.45380 -0.01200 0.0460 Uiso calc R 0.758(5) H
H12 0.37100 0.19140 0.98870 0.0560 Uiso calc R 0.758(5) H
H13 0.20920 0.16520 0.91300 0.0630 Uiso calc R 0.758(5) H
H14 0.18000 0.23560 0.61590 0.0580 Uiso calc R 0.758(5) H
H15 0.31500 0.33100 0.38860 0.0520 Uiso calc R 0.758(5) H
H18A 0.69370 0.44250 0.14940 0.0470 Uiso calc R 0.758(5) H
H22 0.49160 0.44840 0.27660 0.0420 Uiso calc R 0.242(5) H
H23 0.31640 0.39160 0.26150 0.0530 Uiso calc R 0.242(5) H
H24 0.20240 0.26320 0.47890 0.0610 Uiso calc R 0.242(5) H
H25 0.26060 0.19600 0.73620 0.0380 Uiso calc R 0.242(5) H
H28A 0.59010 0.23070 1.12560 0.0330 Uiso calc R 0.242(5) H
H28B 0.56380 0.13820 0.96270 0.0330 Uiso calc R 0.242(5) H
H29A 0.40370 0.05760 1.07990 0.0330 Uiso calc R 0.242(5) H
H29B 0.42730 0.15500 1.22580 0.0330 Uiso calc R 0.242(5) H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -6 -2
7 -2 -1
4 0 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Fe1 N11 . . 83.7(3) yes
O11 Fe1 O11 . 2_655 98.8(3) yes
O11 Fe1 N11 . 2_655 93.4(3) yes
O11 Fe1 O11 . 3_665 98.8(3) no
O11 Fe1 N11 . 3_665 167.0(3) yes
O11 Fe1 N11 2_655 . 167.0(3) no
N11 Fe1 N11 . 2_655 83.4(3) yes
O11 Fe1 N11 3_665 . 93.4(3) no
N11 Fe1 N11 . 3_665 83.4(3) no
O21 Fe1 N21 . . 85.6(8) yes
O21 Fe1 O21 . 2_655 105.9(9) yes
O21 Fe1 N21 . 2_655 162.3(9) yes
O21 Fe1 O21 . 3_665 105.9(9) no
O21 Fe1 N21 . 3_665 83.0(10) yes
O21 Fe1 N21 2_655 . 83.0(9) no
N21 Fe1 N21 . 2_655 82.5(9) yes
O21 Fe1 N21 3_665 . 162.3(9) no
N21 Fe1 N21 . 3_665 82.5(8) no
Fe1 O11 C11 . . 136.2(5) no
C17 O12 C19 . . 107.8(7) no
Fe1 O21 C21 . . 135.2(15) no
C27 O22 C29 . . 107.0(18) no
C17 N11 C18 . . 107.1(7) no
Fe1 N11 C17 . . 127.3(5) no
Fe1 N11 C18 . . 125.5(6) no
Fe1 N21 C27 . . 124.2(15) no
Fe1 N21 C28 . . 125.5(17) no
C27 N21 C28 . . 108.4(19) no
O11 C11 C12 . . 119.5(8) no
O11 C11 C16 . . 122.6(8) no
C12 C11 C16 . . 117.9(9) no
C11 C12 C13 . . 120.8(9) no
C12 C13 C14 . . 121.4(9) no
C13 C14 C15 . . 119.3(10) no
C14 C15 C16 . . 120.9(8) no
C11 C16 C15 . . 119.7(8) no
C15 C16 C17 . . 118.9(7) no
C11 C16 C17 . . 121.5(8) no
O12 C17 N11 . . 115.5(7) no
N11 C17 C16 . . 126.7(7) no
O12 C17 C16 . . 117.8(8) no
N11 C18 C19 . . 104.6(8) no
O12 C19 C18 . . 104.4(6) no
O21 C21 C22 . . 119(2) no
O21 C21 C26 . . 122(2) no
C22 C21 C26 . . 119(2) no
C21 C22 C23 . . 120(2) no
C22 C23 C24 . . 121(2) no
C23 C24 C25 . . 121(3) no
C24 C25 C26 . . 118(2) no
C21 C26 C25 . . 120(2) no
C21 C26 C27 . . 122(2) no
C25 C26 C27 . . 118(2) no
O22 C27 N21 . . 114.8(19) no
O22 C27 C26 . . 118(2) no
N21 C27 C26 . . 127(2) no
N21 C28 C29 . . 103.5(18) no
O22 C29 C28 . . 106.0(16) no
C11 C12 H12 . . 119.51 no
C13 C12 H12 . . 119.66 no
C12 C13 H13 . . 119.36 no
C14 C13 H13 . . 119.27 no
C13 C14 H14 . . 120.38 no
C15 C14 H14 . . 120.34 no
C14 C15 H15 . . 119.58 no
C16 C15 H15 . . 119.53 no
N11 C18 H18A . . 110.83 no
N11 C18 H18B . . 110.84 no
C19 C18 H18A . . 110.81 no
C19 C18 H18B . . 110.87 no
H18A C18 H18B . . 108.89 no
O12 C19 H19A . . 110.88 no
O12 C19 H19B . . 110.87 no
C18 C19 H19A . . 110.85 no
C18 C19 H19B . . 110.87 no
H19A C19 H19B . . 108.93 no
C21 C22 H22 . . 119.88 no
C23 C22 H22 . . 119.98 no
C22 C23 H23 . . 119.54 no
C24 C23 H23 . . 119.65 no
C23 C24 H24 . . 119.25 no
C25 C24 H24 . . 119.36 no
C24 C25 H25 . . 120.66 no
C26 C25 H25 . . 120.91 no
N21 C28 H28A . . 111.08 no
N21 C28 H28B . . 110.86 no
C29 C28 H28A . . 111.26 no
C29 C28 H28B . . 111.00 no
H28A C28 H28B . . 109.05 no
O22 C29 H29A . . 110.61 no
O22 C29 H29B . . 110.42 no
C28 C29 H29A . . 110.65 no
C28 C29 H29B . . 110.48 no
H29A C29 H29B . . 108.65 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O11 . . 1.940(7) yes
Fe1 N11 . . 2.132(7) yes
Fe1 O21 . . 1.870(19) yes
Fe1 N21 . . 2.10(2) yes
O11 C11 . . 1.338(12) yes
O12 C17 . . 1.343(10) yes
O12 C19 . . 1.448(11) yes
O21 C21 . . 1.35(3) yes
O22 C27 . . 1.35(3) yes
O22 C29 . . 1.44(3) yes
N11 C17 . . 1.313(13) yes
N11 C18 . . 1.476(11) yes
N21 C27 . . 1.30(3) yes
N21 C28 . . 1.47(3) yes
C11 C12 . . 1.398(13) no
C11 C16 . . 1.392(11) no
C12 C13 . . 1.354(15) no
C13 C14 . . 1.370(14) no
C14 C15 . . 1.357(14) no
C15 C16 . . 1.398(14) no
C16 C17 . . 1.433(11) no
C18 C19 . . 1.505(14) yes
C21 C22 . . 1.39(3) no
C21 C26 . . 1.38(3) no
C22 C23 . . 1.36(4) no
C23 C24 . . 1.35(3) no
C24 C25 . . 1.36(4) no
C25 C26 . . 1.41(4) no
C26 C27 . . 1.44(3) no
C28 C29 . . 1.49(3) yes
C12 H12 . . 0.9506 no
C13 H13 . . 0.9505 no
C14 H14 . . 0.9506 no
C15 H15 . . 0.9495 no
C18 H18A . . 0.9896 no
C18 H18B . . 0.9897 no
C19 H19A . . 0.9906 no
C19 H19B . . 0.9903 no
C22 H22 . . 0.9498 no
C23 H23 . . 0.9508 no
C24 H24 . . 0.9501 no
C25 H25 . . 0.9494 no
C28 H28A . . 0.9882 no
C28 H28B . . 0.9911 no
C29 H29A . . 0.9899 no
C29 H29B . . 0.9907 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Fe1 C26 3.41(2) 3_665 no
Fe1 C27 3.028(18) 3_665 no
Fe1 C17 3.108(10) 3_665 no
Fe1 C18 3.222(11) 3_665 no
Fe1 C21 2.98(2) 3_665 no
Fe1 C28 3.19(2) 3_665 no
Fe1 H18A 3.3874 3_665 no
Fe1 H18B 3.4529 3_665 no
Fe1 H28A 3.4889 1_554 no
Fe1 H28A 3.4889 2_654 no
Fe1 H28A 3.4889 3_664 no
Fe1 H28A 3.4818 3_665 no
Fe1 H28B 3.3131 3_665 no
O11 C18 3.313(10) 2_656 no
O12 C19 3.169(10) 4_665 no
O21 C28 3.36(3) 3_664 no
O22 C24 3.37(3) 5_556 no
O22 C23 2.78(3) 5_556 no
O11 H19B 2.6901 1_556 no
O11 H18A 2.5230 2_656 no
O12 H19B 2.7493 4_665 no
O12 H15 2.3980 . no
O12 H19A 2.7879 4_665 no
O21 H28A 2.5819 3_664 no
O22 H25 2.4133 . no
O22 H23 1.9117 5_556 no
N21 C23 3.41(4) 5_556 no
N11 H18A 2.5619 2_655 no
N21 H28A 2.7335 3_665 no
N21 H23 2.5732 5_556 no
N21 H28B 2.6365 3_665 no
C15 C19 3.591(12) 4_666 no
C16 C18 3.567(14) 2_655 no
C17 C18 3.200(14) 2_655 no
C18 C16 3.567(14) 3_665 no
C18 O11 3.313(11) 3_664 no
C18 C17 3.200(16) 3_665 no
C19 O12 3.169(10) 4_665 no
C19 C19 3.129(13) 4_665 no
C19 C15 3.591(12) 4_666 no
C21 C22 3.39(3) 4_666 no
C22 C21 3.39(3) 4_666 no
C22 C22 3.15(3) 4_666 no
C22 C28 3.50(4) 3_664 no
C23 C29 3.20(3) 6_556 no
C23 N21 3.41(4) 6_556 no
C23 C28 3.53(3) 6_556 no
C23 O22 2.78(3) 6_556 no
C23 C27 2.98(4) 6_556 no
C23 C26 3.51(5) 6_556 no
C24 C29 3.40(3) 6_557 no
C24 C26 3.54(5) 6_556 no
C24 O22 3.37(3) 6_556 no
C24 C25 3.43(5) 6_556 no
C24 C27 3.53(4) 6_556 no
C25 C24 3.43(4) 5_556 no
C25 C29 3.36(3) 6_557 no
C26 C23 3.51(4) 5_556 no
C26 C24 3.54(4) 5_556 no
C27 C23 2.98(4) 5_556 no
C27 C28 3.38(3) 3_665 no
C27 C24 3.53(4) 5_556 no
C28 C22 3.50(4) 2_656 no
C28 C27 3.39(4) 2_655 no
C28 O21 3.36(3) 2_656 no
C28 C28 3.50(4) 2_655 no
C28 C23 3.53(3) 5_556 no
C28 C28 3.50(3) 3_665 no
C29 C23 3.20(3) 5_556 no
C29 C25 3.36(3) 5_557 no
C29 C24 3.40(4) 5_557 no
C11 H19A 3.0573 4_666 no
C11 H19B 2.9092 1_556 no
C12 H19A 3.0623 4_666 no
C13 H19A 3.0756 4_666 no
C14 H19A 3.0439 4_666 no
C14 H18B 3.0003 4_666 no
C15 H19A 2.9842 4_666 no
C15 H18B 3.0100 4_666 no
C16 H19A 2.9770 4_666 no
C16 H18B 2.8769 2_655 no
C17 H18B 2.8411 2_655 no
C17 H18A 2.9204 2_655 no
C18 H18A 2.8988 2_655 no
C18 H12 2.8674 3_664 no
C19 H19A 2.9227 4_665 no
C19 H19B 2.8858 4_665 no
C21 H22 3.0734 4_666 no
C22 H22 3.0312 4_666 no
C23 H29A 2.8845 6_556 no
C24 H29B 2.7784 6_557 no
C25 H24 2.5989 5_556 no
C25 H29A 2.7825 6_557 no
C26 H24 2.9843 5_556 no
C26 H29A 3.0814 6_557 no
C26 H23 2.9192 5_556 no
C27 H28B 2.7983 3_665 no
C27 H23 2.1310 5_556 no
C28 H22 2.7979 2_656 no
C28 H28A 2.9538 3_665 no
C28 H23 2.6807 5_556 no
C29 H22 2.9790 2_656 no
C29 H23 2.3326 5_556 no
H12 H18B 2.4753 2_656 no
H12 C18 2.8674 2_656 no
H15 O12 2.3980 . no
H18A N11 2.5619 3_665 no
H18A C17 2.9204 3_665 no
H18A C18 2.8988 3_665 no
H18A H18A 2.5383 3_665 no
H18A O11 2.5230 3_664 no
H18A H18A 2.5383 2_655 no
H18B C17 2.8411 3_665 no
H18B C16 2.8769 3_665 no
H18B C14 3.0003 4_666 no
H18B C15 3.0100 4_666 no
H18B H12 2.4753 3_664 no
H19A O12 2.7879 4_665 no
H19A C12 3.0623 4_666 no
H19A C13 3.0756 4_666 no
H19A C11 3.0573 4_666 no
H19A H19B 2.5383 4_665 no
H19A C19 2.9227 4_665 no
H19A C16 2.9770 4_666 no
H19A C14 3.0439 4_666 no
H19A C15 2.9842 4_666 no
H19B C11 2.9092 1_554 no
H19B O12 2.7493 4_665 no
H19B C19 2.8858 4_665 no
H19B H19A 2.5383 4_665 no
H19B O11 2.6901 1_554 no
H22 C28 2.7979 3_664 no
H22 C29 2.9790 3_664 no
H22 H28B 2.4120 3_664 no
H22 C21 3.0734 4_666 no
H22 C22 3.0312 4_666 no
H23 O22 1.9117 6_556 no
H23 N21 2.5732 6_556 no
H23 C26 2.9192 6_556 no
H23 C27 2.1310 6_556 no
H23 C28 2.6807 6_556 no
H23 C29 2.3326 6_556 no
H23 H29A 2.2204 6_556 no
H24 C25 2.5989 6_556 no
H24 C26 2.9843 6_556 no
H24 H25 2.4548 6_556 no
H25 O22 2.4133 . no
H25 H24 2.4548 5_556 no
H28A Fe1 3.4889 1_556 no
H28A Fe1 3.4889 2_656 no
H28A O21 2.5819 2_656 no
H28A N21 2.7337 2_655 no
H28A C28 2.9541 2_655 no
H28A H28A 2.3817 2_655 no
H28A Fe1 3.4889 3_666 no
H28A H28A 2.3817 3_665 no
H28B N21 2.6360 2_655 no
H28B C27 2.7985 2_655 no
H28B H22 2.4120 2_656 no
H29A C23 2.8845 5_556 no
H29A C25 2.7825 5_557 no
H29A C26 3.0814 5_557 no
H29A H23 2.2204 5_556 no
H29B C24 2.7784 5_557 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15 O12 . 0.95 2.40 2.736(11) 101 no
C18 H18A O11 3_664 0.99 2.52 3.313(11) 137 yes
C18 H18A N11 3_665 0.99 2.56 2.914(14) 101 no
C28 H28A O21 2_656 0.99 2.58 3.36(3) 136 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
N11 Fe1 O11 C11 . 16.1(8) no
O11 Fe1 O11 C11 2_655 -150.9(8) no
N11 Fe1 O11 C11 2_655 -66.8(8) no
O11 Fe1 O11 C11 3_665 108.7(8) no
O11 Fe1 N11 C17 . -8.4(7) no
O11 Fe1 N11 C18 . 169.4(6) no
N11 Fe1 N11 C17 2_655 85.9(7) no
N11 Fe1 N11 C18 2_655 -96.4(6) no
O11 Fe1 N11 C17 3_665 -106.8(7) no
O11 Fe1 N11 C18 3_665 70.9(6) no
N11 Fe1 N11 C17 3_665 169.9(7) no
N11 Fe1 N11 C18 3_665 -12.3(6) no
Fe1 O11 C11 C12 . 169.0(6) no
Fe1 O11 C11 C16 . -13.8(13) no
C19 O12 C17 N11 . 2.9(9) no
C19 O12 C17 C16 . -176.1(6) no
C17 O12 C19 C18 . -6.7(8) no
C18 N11 C17 O12 . 2.5(9) no
C18 N11 C17 C16 . -178.6(7) no
Fe1 N11 C18 C19 . 175.4(5) no
C17 N11 C18 C19 . -6.5(8) no
Fe1 N11 C17 O12 . -179.4(5) no
Fe1 N11 C17 C16 . -0.5(11) no
O11 C11 C12 C13 . -179.0(8) no
O11 C11 C16 C15 . 179.4(8) no
O11 C11 C16 C17 . -2.2(12) no
C16 C11 C12 C13 . 3.7(13) no
C12 C11 C16 C17 . 175.1(8) no
C12 C11 C16 C15 . -3.3(12) no
C11 C12 C13 C14 . -2.2(14) no
C12 C13 C14 C15 . 0.3(14) no
C13 C14 C15 C16 . 0.0(14) no
C14 C15 C16 C11 . 1.6(13) no
C14 C15 C16 C17 . -176.9(8) no
C11 C16 C17 O12 . -172.7(7) no
C15 C16 C17 N11 . -173.2(8) no
C11 C16 C17 N11 . 8.4(12) no
C15 C16 C17 O12 . 5.7(11) no
N11 C18 C19 O12 . 7.9(8) no
